N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide

C27H27N3O4 — CID 52554971

About N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide (PubChem CID 52554971) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide
• PubChem CID: 52554971
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide
• SMILES: COc1cccc(Cn2nccc2NC(=O)c2cccc(OCc3cccc(C)c3)c2)c1OC
• InChI: InChI=1S/C27H27N3O4/c1-19-7-4-8-20(15-19)18-34-23-11-5-9-21(16-23)27(31)29-25-13-14-28-30(25)17-22-10-6-12-24(32-2)26(22)33-3/h4-16H,17-18H2,1-3H3,(H,29,31)
• InChIKey: WOQBVJSFEKGXSI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide?

The IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide (CID 52554971) is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide.

What is the SMILES notation for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide?

The canonical SMILES for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide is COc1cccc(Cn2nccc2NC(=O)c2cccc(OCc3cccc(C)c3)c2)c1OC.

What is the InChIKey of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide?

The InChIKey is WOQBVJSFEKGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-7-4-8-20(15-19)18-34-23-11-5-9-21(16-23)27(31)29-25-13-14-28-30(25)17-22-10-6-12-24(32-2)26(22)33-3/h4-16H,17-18H2,1-3H3,(H,29,31).

What are the key properties of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide?

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide has a molecular weight of 457.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-[(3-methylphenyl)methoxy]benzamide is sourced from PubChem (CID 52554971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).